ethyl 2-[(3-carbamoyl-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate

C14H20N2O3S — CID 969569

IUPACethyl 2-[(3-carbamoyl-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)c(CC)c(C)c1C(N)=O
InChIInChI=1S/C14H20N2O3S/c1-5-10-8(3)12(13(15)18)14(16-9(10)4)20-7-11(17)19-6-2/h5-7H2,1-4H3,(H2,15,18)
InChIKeyJINAKGKPSKMGDV-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.01
Rot. Bonds6

About ethyl 2-[(3-carbamoyl-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate

ethyl 2-[(3-carbamoyl-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 969569) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl 2-[(3-carbamoyl-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-carbamoyl-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
PubChem CID969569
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Nameethyl 2-[(3-carbamoyl-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)c(CC)c(C)c1C(N)=O
InChIInChI=1S/C14H20N2O3S/c1-5-10-8(3)12(13(15)18)14(16-9(10)4)20-7-11(17)19-6-2/h5-7H2,1-4H3,(H2,15,18)
InChIKeyJINAKGKPSKMGDV-UHFFFAOYSA-N
XLogP2.01
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-carbamoyl-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-carbamoyl-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate (CID 969569) is ethyl 2-[(3-carbamoyl-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-carbamoyl-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-carbamoyl-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate is CCOC(=O)CSc1nc(C)c(CC)c(C)c1C(N)=O.
What is the InChIKey of ethyl 2-[(3-carbamoyl-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is JINAKGKPSKMGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-5-10-8(3)12(13(15)18)14(16-9(10)4)20-7-11(17)19-6-2/h5-7H2,1-4H3,(H2,15,18).
What are the key properties of ethyl 2-[(3-carbamoyl-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
ethyl 2-[(3-carbamoyl-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 296.39 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-carbamoyl-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 969569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).